CID 3034169

Einecs 228-137-3

Structural Information

Molecular Formula
C13H19N3S3
SMILES
CCN(CC)C(=S)SCNC(=S)NC1=CC=CC=C1
InChI
InChI=1S/C13H19N3S3/c1-3-16(4-2)13(18)19-10-14-12(17)15-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H2,14,15,17)
InChIKey
RGLOIUKDSUIXEA-UHFFFAOYSA-N
Compound name
(phenylcarbamothioylamino)methyl N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

313.0741 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.08138 167.9
[M+Na]+ 336.06332 171.1
[M-H]- 312.06682 170.0
[M+NH4]+ 331.10792 182.0
[M+K]+ 352.03726 163.7
[M+H-H2O]+ 296.07136 159.5
[M+HCOO]- 358.07230 174.4
[M+CH3COO]- 372.08795 211.8
[M+Na-2H]- 334.04877 167.3
[M]+ 313.07355 167.0
[M]- 313.07465 167.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.